GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472976
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe
Calculation type: Single point Structure
Method(s): RCCSD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -698.430812345 Eh

alpha-alpha T2 = 0.4852387847e-01 E2 = -0.2424860529e+00
alpha-beta T2 = 0.2232020901e+00 E2 = -0.1000972157e+01
beta-beta T2 = 0.4852387847e-01 E2 = -0.2424860529e+00
ANorm 0.1149021256e+01
E2 -0.1485944263e+01
EUMP2 -0.69991675660777e+03
Energy Value Units
HF -698.4308123 Eh
MP2 -699.9167566 Eh
MP3 -699.8164704 Eh
MP4D -699.851447 Eh
MP4DQ -699.8370791 Eh
MP4SDQ -699.8548628 Eh
CCSD -699.8445711 Eh
CCSD(T) -699.8823815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.2121 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5681 -54.5681 -37.5644 0.0000 0.0000 0.0000

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